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Int. J. Mol. Sci. 2011, 12(1), 353-361; doi:10.3390/ijms12010353
Article

Laser Induced C60 Cage Opening Studied by Semiclassical Dynamics Simulation

1
, 1
 and 1,2,*
1 Institute of Computational Chemistry, Chongqing University of Posts and Telecommunications, Chongqing, 400065, China 2 Department of Physical Sciences, Nicholls State University, PO Box 2022, Thibodaux, LA 70310, USA
* Author to whom correspondence should be addressed.
Received: 30 September 2010 / Revised: 22 October 2010 / Accepted: 9 November 2010 / Published: 13 January 2011
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Abstract

Laser induced opening of the C60 cage is studied by a semiclassical electron-radiation-ion dynamics technique. The simulation results indicate that the C60 cage is abruptly opened immediately after laser excitation. The opening of the C60 cage induces a quick increase in kinetic energy and a sharp decrease in electronic energy, suggesting that the breaking of the C60 cage efficiently heats up the cluster and enhances the thermal fragmentation of C60 fullerene.
Keywords: fullerene; laser induced fragmentation; semiclassical dynamics; cage opening fullerene; laser induced fragmentation; semiclassical dynamics; cage opening
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Tang, H.; Li, H.; Dou, Y. Laser Induced C60 Cage Opening Studied by Semiclassical Dynamics Simulation. Int. J. Mol. Sci. 2011, 12, 353-361.

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